kjappelbaum/mofchecker issues and pull requests

#222 - Citation reference

Issue - State: closed - Opened by arosen93 over 1 year ago - 3 comments

#221 - fix docstring

Issue - State: open - Opened by kjappelbaum over 1 year ago

#220 - register checkers with metaclasses

Issue - State: open - Opened by kjappelbaum almost 2 years ago

#219 - flag suspicious bond-distance deviations

Issue - State: open - Opened by kjappelbaum almost 2 years ago
Labels: enhancement

#218 - add check for dimensionality

Pull Request - State: closed - Opened by kjappelbaum almost 2 years ago

#217 - add check for dimensionality

Issue - State: closed - Opened by kjappelbaum almost 2 years ago

#216 - Tracking manual validation

Issue - State: open - Opened by kjappelbaum about 2 years ago - 6 comments

#215 - Check for interpenetration

Issue - State: open - Opened by kjappelbaum about 2 years ago

#214 - Don't flag undercoordinated `C` in RSM3287

Issue - State: open - Opened by kjappelbaum about 2 years ago

#213 - Generalize geometrically exposed to all metal (perhaps even to all elements except for H, X)

Issue - State: open - Opened by kjappelbaum about 2 years ago

#212 - Add a check for ring

Issue - State: open - Opened by kjappelbaum about 2 years ago

#211 - Make -ha flag for zeopp optional

Issue - State: open - Opened by kjappelbaum about 2 years ago

#210 - Can we get the relevant radii from element-coder to reduce duplication?

Issue - State: open - Opened by kjappelbaum about 2 years ago

#209 - Can OMS check be a `BaseIndexCheck`?

Issue - State: open - Opened by kjappelbaum about 2 years ago

#208 - Can we refactor out the `from_mofchecker` classmethods?

Issue - State: open - Opened by kjappelbaum about 2 years ago

#207 - Replace database with JSON, parquet or some other more transferable format

Issue - State: open - Opened by kjappelbaum about 2 years ago

#206 - chore: remove lint and refactor

Pull Request - State: closed - Opened by kjappelbaum about 2 years ago

#205 - Format code with black and isort

Pull Request - State: closed - Opened by deepsource-autofix[bot] about 2 years ago

#204 - write a JOSS article?

Issue - State: open - Opened by kjappelbaum about 2 years ago

#203 - add a test case for `RSM3842`

Issue - State: closed - Opened by kjappelbaum about 2 years ago

#202 - feat: steric exposure check

Pull Request - State: closed - Opened by kjappelbaum about 2 years ago

#201 - undercoordination check based on open angle

Issue - State: closed - Opened by kjappelbaum about 2 years ago - 2 comments

#200 - feat: implement check for undercoordinated alkali and alkaline earth

Pull Request - State: closed - Opened by kjappelbaum about 2 years ago

#199 - implement check for alkaline and alkaline earth that are undercoordinated

Issue - State: closed - Opened by kjappelbaum about 2 years ago - 2 comments

#198 - Format code with black and isort

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#197 - Format code with black and isort

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#196 - use `structuregraph-helpers`

Issue - State: closed - Opened by kjappelbaum over 2 years ago - 1 comment

#195 - CLI complains about bridges

Issue - State: open - Opened by kjappelbaum over 2 years ago - 2 comments

#194 - ` has_atomic_overlaps` returns `True` even when `overlapping_indices` is empty

Issue - State: closed - Opened by kjappelbaum over 2 years ago - 1 comment

#193 - chore: release 0.10.0

Pull Request - State: closed - Opened by github-actions[bot] over 2 years ago
Labels: autorelease: pending

#192 - Format code with black and isort

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#191 - chore: release 0.10.0

Pull Request - State: closed - Opened by github-actions[bot] over 2 years ago
Labels: autorelease: pending

#190 - Format code with black and isort

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#189 - Format code with black and isort

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#188 - Remove unused imports

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#187 - Use identity check for comparison to a singleton

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#186 - Use literal syntax to create data structure

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#185 - Merge collapsible `if` statements

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#184 - Refactor for loop into `any` call

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#183 - Move dictionary inserts to its definition

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#182 - Remove commented out code

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#181 - Remove unnecessary comprehension

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#180 - Remove unnecessary comprehension

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#179 - (PYL-R1718) Consider using a set comprehension

Issue - State: closed - Opened by kjappelbaum over 2 years ago - 1 comment

#178 - Format code with black and isort

Pull Request - State: closed - Opened by deepsource-autofix[bot] over 2 years ago

#177 - chore(deps-dev): update pylint requirement from <2.12.0,>=2.8.3 to >=2.8.3,<2.14.0

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago
Labels: dependencies

#176 - [Security] Workflow python-package.yml is using vulnerable action s-weigand/setup-conda

Issue - State: closed - Opened by akulpillai almost 3 years ago

#175 - chore(deps-dev): update pylint requirement from <2.12.0,>=2.8.3 to >=2.8.3,<2.13.0

Pull Request - State: closed - Opened by dependabot[bot] almost 3 years ago - 2 comments
Labels: dependencies

#174 - In graph hash, use direction

Issue - State: closed - Opened by kjappelbaum almost 3 years ago - 2 comments

#173 - chore: release 0.9.3

Pull Request - State: closed - Opened by github-actions[bot] about 3 years ago
Labels: autorelease: pending

#172 - fix: negate has_atomic_overlaps

Pull Request - State: closed - Opened by ltalirz about 3 years ago - 1 comment

#171 - "has_atomic_overlaps" vs "no_overlaps"

Issue - State: closed - Opened by ltalirz about 3 years ago

#170 - remove lint

Issue - State: closed - Opened by kjappelbaum about 3 years ago

#169 - Add web link

Pull Request - State: closed - Opened by ltalirz about 3 years ago - 3 comments

#168 - chore: release 0.9.2

Pull Request - State: closed - Opened by github-actions[bot] about 3 years ago
Labels: autorelease: tagged

#167 - chore(deps-dev): update pytest-cov requirement from <2.12 to <3.1

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago
Labels: dependencies

#166 - chore(deps-dev): update pylint requirement from <2.11.0,>=2.8.3 to >=2.8.3,<2.12.0

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago
Labels: dependencies

#165 - Linear N-N bridging units in linkers are flagged as undercoordinated

Issue - State: open - Opened by arosen93 about 3 years ago - 1 comment

#164 - chore: release 0.9.1

Pull Request - State: closed - Opened by github-actions[bot] about 3 years ago
Labels: autorelease: tagged

#163 - chore: switch to faster pymatgen

Pull Request - State: closed - Opened by ltalirz about 3 years ago - 6 comments

#162 - CI only runs on `master` - intentional?

Issue - State: closed - Opened by ltalirz about 3 years ago - 2 comments

#161 - bump minimal pymatgen version

Pull Request - State: closed - Opened by ltalirz about 3 years ago - 3 comments

#160 - speed up lru cache lookup

Pull Request - State: closed - Opened by ltalirz about 3 years ago - 8 comments

#159 - chore(deps-dev): update pylint requirement from <2.10.0,>=2.8.3 to >=2.8.3,<2.11.0

Pull Request - State: closed - Opened by dependabot[bot] about 3 years ago - 1 comment
Labels: dependencies

#158 - implement a check for presence of periodic system

Issue - State: open - Opened by kjappelbaum about 3 years ago - 1 comment

#157 - chore: release 0.9.0

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago
Labels: autorelease: tagged

#156 - chore(deps): update pymatgen requirement from <2022 to <2023

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 1 comment
Labels: dependencies

#155 - chore: release 0.8.2

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago
Labels: autorelease: tagged

#154 - chore: release 0.8.1

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago
Labels: autorelease: tagged

#153 - make a release

Issue - State: closed - Opened by kjappelbaum over 3 years ago - 1 comment

#152 - make `pyeqeq` and optional dependency and then change license to MIT

Issue - State: closed - Opened by kjappelbaum over 3 years ago - 1 comment

#151 - symmetry hash db does not match HKUST

Issue - State: open - Opened by kjappelbaum over 3 years ago
Labels: bug

#150 - chore(deps-dev): update pylint requirement from ~=2.8.3 to >=2.8.3,<2.10.0

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 1 comment
Labels: dependencies

#149 - feat: thinking on how to reduce the redudancy with check declaration

Pull Request - State: closed - Opened by kjappelbaum over 3 years ago - 4 comments

#148 - make zeo++ and eqeq checks optional

Issue - State: open - Opened by kjappelbaum over 3 years ago
Labels: enhancement

#147 - feat: initial implementation of database lookup

Pull Request - State: closed - Opened by kjappelbaum over 3 years ago - 2 comments

#146 - undercoordinated N check is a bit to harsh on COFs

Issue - State: open - Opened by kjappelbaum over 3 years ago - 1 comment
Labels: bug

#145 - macOS python 3.7 fails

Issue - State: open - Opened by kjappelbaum over 3 years ago

#144 - mofchecker instatiation already requires creating graph

Issue - State: open - Opened by ltalirz over 3 years ago - 5 comments
Labels: enhancement

#143 - Add command-line interface

Pull Request - State: closed - Opened by ltalirz over 3 years ago - 6 comments

#142 - for symmetry hash, remove the equivalent positions

Issue - State: closed - Opened by kjappelbaum over 3 years ago - 1 comment

#141 - feat: symmetry hash

Pull Request - State: closed - Opened by kjappelbaum over 3 years ago

#140 - fix: oversensitive floating atom check

Pull Request - State: closed - Opened by kjappelbaum over 3 years ago

#139 - hash clash for ZIFs

Issue - State: closed - Opened by kjappelbaum over 3 years ago - 1 comment
Labels: bug

#138 - fix: oversensitive checks

Pull Request - State: closed - Opened by kjappelbaum over 3 years ago - 1 comment

#137 - feat: add check for undercoordinated rare earth

Pull Request - State: closed - Opened by kjappelbaum over 3 years ago

#136 - implement check for under coordinated rare earth

Pull Request - State: closed - Opened by kjappelbaum over 3 years ago

#135 - chore(deps): update pymatgen requirement from <2022,>=2021.1 to >=2021.1,<2023

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago - 1 comment
Labels: dependencies

#134 - chore: release 0.8.0

Pull Request - State: closed - Opened by github-actions[bot] over 3 years ago
Labels: autorelease: tagged

#133 - test suite too slow

Issue - State: open - Opened by kjappelbaum over 3 years ago - 2 comments

#132 - add hash library as package data

Issue - State: closed - Opened by kjappelbaum over 3 years ago

#130 - Two similar COF structures reported as identical

Issue - State: open - Opened by danieleongari over 3 years ago - 2 comments
Labels: bug

#128 - networkx should be >= 2.5

Issue - State: closed - Opened by arosen93 over 3 years ago
Labels: bug

#127 - feat: refactor, return indices, use less buggy EQEq implementation

Pull Request - State: closed - Opened by kjappelbaum over 3 years ago - 1 comment

#125 - add option to return indices for dubious sites

Issue - State: closed - Opened by kjappelbaum over 3 years ago

#122 - False terminal metal-oxo species

Issue - State: closed - Opened by arosen93 over 3 years ago - 1 comment

#64 - False-positives for undercoordinated N

Issue - State: closed - Opened by kjappelbaum almost 4 years ago - 1 comment

#63 - Overly aggressive overcoordinated C check?

Issue - State: closed - Opened by kjappelbaum almost 4 years ago - 3 comments

#62 - Too many false-positive with current check for floating atoms/molecules

Issue - State: closed - Opened by kjappelbaum almost 4 years ago

#50 - Flag low coordination numbers for lanthanide/alkaline/alkaline earth

Issue - State: closed - Opened by kjappelbaum almost 4 years ago - 3 comments

GitHub / kjappelbaum/mofchecker issues and pull requests